Program PWSCF v.5.1.1 starts on 24Nov2015 at 6:44:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 46 27 7 1630 709 111 Max 47 28 8 1635 730 116 Sum 2243 1303 379 78351 34721 5463 bravais-lattice index = 14 lattice parameter (alat) = 9.8512 a.u. unit-cell volume = 795.1404 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.851172 celldm(2)= 1.000000 celldm(3)= 0.929404 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.446263 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.446263 0.894902 0.000000 ) a(3) = ( 0.000000 0.000000 0.929404 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.498673 -0.000000 ) b(2) = ( 0.000000 1.117441 -0.000000 ) b(3) = ( 0.000000 0.000000 1.075958 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /home/autes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) N 5.00 14.00670 N( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4647022 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2151916), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4303832), wk = 0.0160000 k( 4) = ( 0.0000000 0.2234882 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2234882 0.2151916), wk = 0.0320000 k( 6) = ( 0.0000000 0.2234882 0.4303832), wk = 0.0320000 k( 7) = ( 0.0000000 0.4469764 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4469764 0.2151916), wk = 0.0320000 k( 9) = ( 0.0000000 0.4469764 0.4303832), wk = 0.0320000 k( 10) = ( 0.2000000 0.0997345 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0997345 0.2151916), wk = 0.0320000 k( 12) = ( 0.2000000 0.0997345 0.4303832), wk = 0.0320000 k( 13) = ( 0.2000000 0.3232227 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.3232227 0.2151916), wk = 0.0320000 k( 15) = ( 0.2000000 0.3232227 0.4303832), wk = 0.0320000 k( 16) = ( 0.2000000 0.5467110 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.5467110 0.2151916), wk = 0.0320000 k( 18) = ( 0.2000000 0.5467110 0.4303832), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472419 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3472419 0.2151916), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472419 0.4303832), wk = 0.0320000 k( 22) = ( 0.2000000 -0.1237537 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1237537 0.2151916), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1237537 0.4303832), wk = 0.0320000 k( 25) = ( 0.4000000 0.1994691 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.1994691 0.2151916), wk = 0.0320000 k( 27) = ( 0.4000000 0.1994691 0.4303832), wk = 0.0320000 k( 28) = ( 0.4000000 0.4229573 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.4229573 0.2151916), wk = 0.0320000 k( 30) = ( 0.4000000 0.4229573 0.4303832), wk = 0.0320000 k( 31) = ( 0.4000000 0.6464455 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.6464455 0.2151916), wk = 0.0320000 k( 33) = ( 0.4000000 0.6464455 0.4303832), wk = 0.0320000 k( 34) = ( 0.4000000 -0.2475073 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2475073 0.2151916), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2475073 0.4303832), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0240191 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0240191 0.2151916), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0240191 0.4303832), wk = 0.0320000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0320000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 0.4000000), wk = 0.0320000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0320000 k( 30) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0320000 Dense grid: 78351 G-vectors FFT dimensions: ( 60, 60, 54) Smooth grid: 34721 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 186, 58) NL pseudopotentials 0.31 Mb ( 93, 220) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1635) G-vector shells 0.01 Mb ( 841) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 186, 232) Each subspace H/S matrix 0.82 Mb ( 232, 232) Each matrix 0.39 Mb ( 220, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 47.99776, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 44.8 secs per-process dynamical memory: 48.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 65.2 secs total energy = -192.96807225 Ry Harris-Foulkes estimate = -194.09232670 Ry estimated scf accuracy < 2.86170773 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.96E-03, avg # of iterations = 2.0 total cpu time spent up to now is 76.7 secs total energy = -193.09946647 Ry Harris-Foulkes estimate = -193.23741610 Ry estimated scf accuracy < 0.34956372 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 4.7 total cpu time spent up to now is 95.2 secs total energy = -193.23339447 Ry Harris-Foulkes estimate = -193.25314714 Ry estimated scf accuracy < 0.09424196 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.9 total cpu time spent up to now is 105.3 secs total energy = -193.21485562 Ry Harris-Foulkes estimate = -193.23585468 Ry estimated scf accuracy < 0.04731207 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 4.6 total cpu time spent up to now is 125.7 secs total energy = -193.22728852 Ry Harris-Foulkes estimate = -193.26776778 Ry estimated scf accuracy < 0.11355877 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.86E-05, avg # of iterations = 3.7 total cpu time spent up to now is 139.4 secs total energy = -193.23389284 Ry Harris-Foulkes estimate = -193.23731954 Ry estimated scf accuracy < 0.01253436 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-05, avg # of iterations = 2.3 total cpu time spent up to now is 150.6 secs total energy = -193.23558077 Ry Harris-Foulkes estimate = -193.23605837 Ry estimated scf accuracy < 0.00222680 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.64E-06, avg # of iterations = 4.8 total cpu time spent up to now is 166.1 secs total energy = -193.23595262 Ry Harris-Foulkes estimate = -193.23606092 Ry estimated scf accuracy < 0.00027346 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 3.1 total cpu time spent up to now is 179.0 secs total energy = -193.23601994 Ry Harris-Foulkes estimate = -193.23601929 Ry estimated scf accuracy < 0.00000626 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 3.7 total cpu time spent up to now is 206.7 secs total energy = -193.23603182 Ry Harris-Foulkes estimate = -193.23603355 Ry estimated scf accuracy < 0.00000853 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-08, avg # of iterations = 1.0 total cpu time spent up to now is 216.2 secs total energy = -193.23602997 Ry Harris-Foulkes estimate = -193.23603194 Ry estimated scf accuracy < 0.00000485 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 230.0 secs total energy = -193.23603131 Ry Harris-Foulkes estimate = -193.23603128 Ry estimated scf accuracy < 0.00000005 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.1 total cpu time spent up to now is 267.8 secs total energy = -193.23603129 Ry Harris-Foulkes estimate = -193.23603132 Ry estimated scf accuracy < 0.00000021 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 1.0 total cpu time spent up to now is 277.7 secs total energy = -193.23603124 Ry Harris-Foulkes estimate = -193.23603129 Ry estimated scf accuracy < 0.00000012 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-10, avg # of iterations = 3.1 total cpu time spent up to now is 292.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4319 PWs) bands (ev): -13.6911 -13.6911 -13.1081 -13.1081 -10.8310 -10.8310 -9.1727 -9.1727 -9.0060 -9.0060 -8.9282 -8.9282 -3.5018 -3.5018 -3.2314 -3.2314 -2.9567 -2.9567 -0.7590 -0.7590 -0.0805 -0.0805 -0.0786 -0.0786 0.3115 0.3115 0.9597 0.9597 1.5105 1.5105 2.1888 2.1888 2.7022 2.7022 3.3655 3.3655 3.5184 3.5184 3.7548 3.7548 3.8203 3.8203 4.3756 4.3756 4.6048 4.6048 5.4374 5.4374 10.6959 10.6959 12.0384 12.0384 12.0775 12.0775 12.9155 12.9155 13.5291 13.5292 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2152 ( 4334 PWs) bands (ev): -13.6252 -13.6252 -13.1525 -13.1525 -10.7265 -10.7265 -9.2423 -9.2423 -9.1212 -9.1212 -8.9830 -8.9830 -3.7010 -3.7010 -3.5536 -3.5536 -2.3534 -2.3534 -0.7913 -0.7913 -0.1039 -0.1039 0.0049 0.0049 0.7477 0.7477 1.2635 1.2635 1.4037 1.4037 1.9606 1.9606 2.7319 2.7319 3.2598 3.2598 3.4377 3.4377 3.5721 3.5721 3.7735 3.7735 4.2980 4.2980 4.7667 4.7667 5.4190 5.4190 11.1839 11.1839 12.0406 12.0406 12.5525 12.5525 12.8499 12.8499 12.8680 12.8680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4304 ( 4332 PWs) bands (ev): -13.4617 -13.4617 -13.2804 -13.2804 -10.4028 -10.4028 -9.8640 -9.8640 -9.0166 -9.0166 -8.9615 -8.9615 -4.0031 -4.0031 -3.9745 -3.9745 -0.9395 -0.9395 -0.6523 -0.6523 -0.3568 -0.3568 0.1458 0.1458 0.8433 0.8433 1.0197 1.0197 1.5781 1.5781 1.8834 1.8834 2.6679 2.6679 2.7091 2.7091 3.5688 3.5688 3.6933 3.6933 3.8252 3.8252 4.1304 4.1304 5.1093 5.1093 5.3560 5.3560 11.5458 11.5458 11.6225 11.6225 12.0179 12.0179 12.0275 12.0275 12.6379 12.6379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235-0.0000 ( 4320 PWs) bands (ev): -13.6240 -13.6239 -13.1155 -13.1153 -10.8251 -10.8248 -9.7739 -9.7710 -8.8785 -8.8750 -8.6355 -8.6276 -3.5796 -3.5781 -3.0084 -3.0069 -2.4936 -2.4920 -0.9012 -0.8926 -0.2285 -0.2254 -0.1382 -0.1370 0.3153 0.3186 1.3789 1.3891 1.4276 1.4361 2.0283 2.0367 2.6727 2.6805 3.1344 3.1402 3.3093 3.3136 3.5638 3.5748 3.6911 3.7040 4.3789 4.3803 4.6207 4.6232 5.3274 5.3310 11.2136 11.2143 11.9535 11.9584 12.4491 12.4521 12.9894 12.9941 13.3888 13.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235 0.2152 ( 4330 PWs) bands (ev): -13.5651 -13.5650 -13.1530 -13.1528 -10.7137 -10.7135 -9.6686 -9.6663 -9.1857 -9.1829 -8.7326 -8.7261 -3.7165 -3.7144 -3.0207 -3.0184 -2.2108 -2.2098 -0.7696 -0.7661 -0.2032 -0.1996 0.0839 0.0861 0.4348 0.4402 1.1410 1.1441 1.6750 1.6813 1.8859 1.8882 2.6836 2.6885 2.9848 2.9888 3.2644 3.2693 3.5463 3.5531 3.6816 3.6900 4.2914 4.2928 4.7441 4.7463 5.3014 5.3039 11.6086 11.6093 12.0085 12.0134 12.3551 12.3570 12.7300 12.7339 12.8724 12.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2235 0.4304 ( 4332 PWs) bands (ev): -13.4204 -13.4203 -13.2626 -13.2624 -10.3739 -10.3735 -9.8247 -9.8234 -9.3640 -9.3631 -9.0083 -9.0051 -3.7746 -3.7727 -3.4720 -3.4703 -1.0239 -1.0199 -0.6201 -0.6182 -0.2476 -0.2444 0.1534 0.1543 0.6612 0.6629 1.0829 1.0907 1.3214 1.3256 1.8471 1.8483 2.5964 2.6007 2.7186 2.7256 3.3972 3.4020 3.5165 3.5234 3.8166 3.8220 4.1048 4.1068 5.0096 5.0111 5.2218 5.2222 11.5321 11.5345 11.9381 11.9413 12.1149 12.1191 12.3607 12.3650 12.6562 12.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4470-0.0000 ( 4315 PWs) bands (ev): -13.4909 -13.4908 -13.1458 -13.1456 -10.7709 -10.7704 -10.3185 -10.3172 -8.7362 -8.7297 -8.5843 -8.5759 -3.3187 -3.3174 -2.8069 -2.8050 -1.7460 -1.7441 -1.3340 -1.3248 -0.5150 -0.5107 0.0435 0.0449 0.6458 0.6504 1.1249 1.1347 1.6060 1.6064 1.8075 1.8079 2.5591 2.5604 2.7029 2.7079 3.1421 3.1497 3.3510 3.3576 3.6089 3.6183 4.2338 4.2347 4.7232 4.7263 5.1111 5.1149 12.2003 12.2051 12.3625 12.3680 12.6046 12.6146 12.9084 12.9131 13.5426 13.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4470 0.2152 ( 4331 PWs) bands (ev): -13.4481 -13.4480 -13.1681 -13.1680 -10.6387 -10.6383 -10.2015 -10.2005 -9.0235 -9.0184 -8.8074 -8.8008 -3.2795 -3.2776 -2.6750 -2.6729 -1.6817 -1.6814 -0.9676 -0.9632 -0.3146 -0.3095 0.0558 0.0598 0.5112 0.5126 0.8097 0.8123 1.5747 1.5760 1.8621 1.8637 2.3391 2.3403 2.7839 2.7880 3.2452 3.2488 3.5051 3.5089 3.5286 3.5326 4.2488 4.2497 4.7334 4.7356 5.0719 5.0747 12.0491 12.0539 12.0936 12.0969 12.3975 12.3989 12.9133 12.9178 13.4118 13.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4470 0.4304 ( 4331 PWs) bands (ev): -13.3452 -13.3450 -13.2378 -13.2376 -10.2567 -10.2562 -9.8965 -9.8960 -9.5963 -9.5943 -9.3094 -9.3062 -3.0829 -3.0808 -2.7579 -2.7561 -1.2582 -1.2546 -0.7779 -0.7740 -0.0925 -0.0882 0.2168 0.2198 0.6013 0.6108 0.8728 0.8807 1.2558 1.2631 1.5623 1.5672 2.3523 2.3539 2.6427 2.6462 3.2863 3.2875 3.3240 3.3276 3.8132 3.8163 4.1352 4.1359 4.8114 4.8125 4.9553 4.9562 11.9487 11.9557 12.1619 12.1681 12.5277 12.5309 12.8353 12.8419 13.0089 13.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0997-0.0000 ( 4320 PWs) bands (ev): -13.6240 -13.6239 -13.1155 -13.1153 -10.8251 -10.8248 -9.7739 -9.7710 -8.8785 -8.8750 -8.6355 -8.6276 -3.5796 -3.5781 -3.0084 -3.0069 -2.4936 -2.4920 -0.9012 -0.8926 -0.2285 -0.2254 -0.1382 -0.1370 0.3153 0.3186 1.3789 1.3891 1.4276 1.4361 2.0283 2.0367 2.6727 2.6805 3.1344 3.1402 3.3093 3.3136 3.5638 3.5748 3.6911 3.7040 4.3789 4.3803 4.6207 4.6232 5.3274 5.3310 11.2136 11.2143 11.9535 11.9584 12.4491 12.4521 12.9894 12.9941 13.3888 13.3922 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0997 0.2152 ( 4330 PWs) bands (ev): -13.5651 -13.5650 -13.1530 -13.1528 -10.7137 -10.7135 -9.6686 -9.6663 -9.1857 -9.1829 -8.7326 -8.7261 -3.7165 -3.7144 -3.0207 -3.0184 -2.2108 -2.2098 -0.7696 -0.7661 -0.2032 -0.1996 0.0839 0.0861 0.4348 0.4402 1.1410 1.1441 1.6750 1.6813 1.8859 1.8882 2.6836 2.6885 2.9848 2.9888 3.2644 3.2693 3.5463 3.5531 3.6816 3.6900 4.2914 4.2928 4.7441 4.7463 5.3014 5.3039 11.6086 11.6093 12.0085 12.0134 12.3551 12.3570 12.7300 12.7339 12.8725 12.8763 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0997 0.4304 ( 4332 PWs) bands (ev): -13.4204 -13.4203 -13.2626 -13.2624 -10.3739 -10.3735 -9.8247 -9.8234 -9.3640 -9.3631 -9.0083 -9.0051 -3.7746 -3.7727 -3.4720 -3.4703 -1.0239 -1.0199 -0.6201 -0.6182 -0.2476 -0.2444 0.1534 0.1543 0.6612 0.6629 1.0829 1.0907 1.3214 1.3256 1.8471 1.8483 2.5964 2.6007 2.7186 2.7256 3.3972 3.4020 3.5165 3.5234 3.8166 3.8220 4.1048 4.1068 5.0096 5.0111 5.2218 5.2222 11.5321 11.5345 11.9381 11.9413 12.1149 12.1191 12.3607 12.3650 12.6562 12.6569 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3232-0.0000 ( 4317 PWs) bands (ev): -13.5427 -13.5426 -13.1221 -13.1221 -10.5218 -10.5204 -10.5072 -10.5064 -8.7414 -8.7348 -8.5683 -8.5598 -3.5836 -3.5818 -2.4561 -2.4516 -2.0734 -2.0701 -1.2138 -1.2046 -0.6845 -0.6764 0.2417 0.2432 0.7981 0.8043 0.8317 0.8427 1.4570 1.4689 2.0884 2.1017 2.5550 2.5693 2.7387 2.7453 3.0893 3.0993 3.5721 3.5805 3.7014 3.7015 4.1939 4.1966 4.5103 4.5119 5.2240 5.2307 11.8755 11.8783 12.1926 12.2006 12.7540 12.7622 13.0964 13.0979 13.4185 13.4196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3232 0.2152 ( 4324 PWs) bands (ev): -13.4934 -13.4933 -13.1528 -13.1528 -10.4011 -10.4006 -10.3744 -10.3736 -9.0087 -9.0036 -8.8108 -8.8041 -3.5392 -3.5381 -2.2965 -2.2943 -2.0570 -2.0558 -0.8031 -0.7973 -0.4792 -0.4696 0.3567 0.3597 0.4272 0.4307 0.6155 0.6187 1.4446 1.4470 2.1860 2.1919 2.3482 2.3523 2.7394 2.7461 3.2207 3.2271 3.5602 3.5605 3.7673 3.7676 4.3171 4.3194 4.4252 4.4262 5.1784 5.1839 11.9280 11.9282 12.0306 12.0370 12.2540 12.2589 13.1059 13.1072 13.2237 13.2252 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3232 0.4304 ( 4329 PWs) bands (ev): -13.3731 -13.3730 -13.2428 -13.2427 -10.0795 -10.0789 -9.9597 -9.9590 -9.5671 -9.5645 -9.3724 -9.3691 -3.2759 -3.2757 -2.7888 -2.7882 -1.2272 -1.2235 -0.4171 -0.4148 -0.2406 -0.2403 0.1487 0.1495 0.2478 0.2593 1.0127 1.0204 1.1510 1.1597 1.9452 1.9491 2.2469 2.2530 2.5430 2.5505 3.3614 3.3650 3.4920 3.4978 3.9261 3.9265 4.1878 4.1881 4.6334 4.6339 4.9805 4.9832 11.8719 11.8802 11.9608 11.9617 12.4787 12.4793 12.8046 12.8144 12.8992 12.9030 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5467-0.0000 ( 4317 PWs) bands (ev): -13.4295 -13.4294 -13.1401 -13.1400 -11.0602 -11.0597 -10.1288 -10.1270 -8.7343 -8.7278 -8.6133 -8.6048 -3.4556 -3.4541 -2.1974 -2.1954 -1.5480 -1.5425 -1.3773 -1.3752 -0.9721 -0.9676 -0.0571 -0.0508 0.6469 0.6494 1.0984 1.1105 1.5163 1.5263 2.2255 2.2346 2.2989 2.3010 2.6518 2.6583 3.0146 3.0170 3.4429 3.4520 3.6555 3.6602 4.1467 4.1480 4.7377 4.7397 4.9708 4.9766 12.2494 12.2616 12.4989 12.5039 12.7671 12.7699 12.9720 12.9778 13.7962 13.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5467 0.2152 ( 4321 PWs) bands (ev): -13.3940 -13.3939 -13.1593 -13.1592 -10.9029 -10.9027 -10.0269 -10.0256 -9.0637 -9.0587 -8.8125 -8.8058 -3.1973 -3.1963 -2.3070 -2.3039 -1.6025 -1.5992 -0.9633 -0.9598 -0.5343 -0.5263 -0.4549 -0.4528 0.7276 0.7329 1.1665 1.1702 1.2403 1.2443 2.0637 2.0646 2.2720 2.2736 2.6735 2.6749 3.2305 3.2337 3.4249 3.4305 3.7201 3.7214 4.1853 4.1865 4.6596 4.6619 4.9123 4.9176 11.9593 11.9687 12.1777 12.1799 12.5078 12.5109 13.1318 13.1332 13.6055 13.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5467 0.4304 ( 4332 PWs) bands (ev): -13.3085 -13.3084 -13.2185 -13.2184 -10.4507 -10.4499 -9.8206 -9.8189 -9.6680 -9.6670 -9.2617 -9.2585 -2.7222 -2.7211 -2.3678 -2.3663 -1.6487 -1.6472 -1.2279 -1.2272 -0.0741 -0.0716 0.3723 0.3809 0.6770 0.6826 0.9844 0.9856 1.1396 1.1470 1.7530 1.7612 2.1649 2.1693 2.5434 2.5471 3.3310 3.3320 3.4071 3.4091 3.9483 3.9493 4.2030 4.2048 4.5261 4.5274 4.7088 4.7125 12.0373 12.0406 12.2535 12.2633 12.5722 12.5744 12.9400 12.9433 13.1533 13.1596 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.0000 ( 4318 PWs) bands (ev): -13.4616 -13.4616 -13.1305 -13.1302 -11.2317 -11.2315 -9.6399 -9.6366 -8.8978 -8.8944 -8.6511 -8.6432 -3.5079 -3.5063 -2.6213 -2.6178 -1.8597 -1.8555 -1.0813 -1.0718 -0.5381 -0.5340 -0.4306 -0.4284 0.5474 0.5489 0.9335 0.9453 1.8819 1.8890 2.3396 2.3468 2.4060 2.4076 2.6508 2.6596 3.0657 3.0740 3.4938 3.5098 3.5713 3.5876 4.4361 4.4383 4.7673 4.7708 5.1053 5.1080 11.8003 11.8066 12.1056 12.1083 12.5459 12.5528 13.0505 13.0557 13.4708 13.4735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.2152 ( 4325 PWs) bands (ev): -13.4205 -13.4203 -13.1527 -13.1524 -11.0869 -11.0868 -9.5679 -9.5653 -9.2382 -9.2352 -8.7451 -8.7385 -3.2804 -3.2779 -2.7513 -2.7482 -1.9576 -1.9545 -0.9931 -0.9889 -0.5479 -0.5439 0.0243 0.0312 0.5991 0.6024 1.1830 1.1893 1.6277 1.6299 2.1599 2.1627 2.3657 2.3678 2.7346 2.7404 3.0927 3.0987 3.4772 3.4862 3.5801 3.5909 4.3304 4.3328 4.7999 4.8021 5.0390 5.0400 11.8941 11.9006 12.2908 12.2952 12.4360 12.4393 12.6996 12.7018 13.1543 13.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.4304 ( 4330 PWs) bands (ev): -13.3223 -13.3220 -13.2200 -13.2198 -10.6590 -10.6585 -9.9996 -9.9982 -9.2929 -9.2918 -8.9933 -8.9901 -3.2161 -3.2129 -2.9672 -2.9640 -1.5075 -1.5043 -1.1236 -1.1214 -0.1297 -0.1258 0.6456 0.6495 0.8755 0.8789 1.0600 1.0604 1.3214 1.3233 1.5011 1.5097 2.5048 2.5067 2.7407 2.7435 3.2800 3.2820 3.3414 3.3429 3.7785 3.7824 4.0898 4.0912 4.8587 4.8606 4.9382 4.9399 11.6481 11.6501 12.0428 12.0440 12.4354 12.4416 12.6908 12.6986 12.9999 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1238-0.0000 ( 4326 PWs) bands (ev): -13.5849 -13.5848 -13.1130 -13.1127 -11.0969 -11.0967 -9.1449 -9.1441 -9.0346 -9.0319 -8.8876 -8.8832 -3.5042 -3.5026 -3.0435 -3.0404 -2.4852 -2.4817 -0.8787 -0.8747 -0.3151 -0.3127 0.0714 0.0724 0.2032 0.2034 0.7624 0.7636 1.7587 1.7588 2.4021 2.4034 2.6247 2.6261 2.9306 2.9321 3.2782 3.2786 3.6630 3.6632 3.6869 3.6873 4.4176 4.4181 4.7945 4.7951 5.3046 5.3048 11.2950 11.2955 11.5303 11.5365 12.5710 12.5732 12.9342 12.9347 13.3737 13.3753 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1238 0.2152 ( 4320 PWs) bands (ev): -13.5290 -13.5288 -13.1471 -13.1468 -10.9720 -10.9719 -9.3111 -9.3109 -9.1016 -9.1009 -8.9399 -8.9382 -3.4565 -3.4546 -3.2808 -3.2783 -2.2748 -2.2723 -0.9237 -0.9211 -0.2970 -0.2942 0.2726 0.2729 0.5180 0.5184 1.1927 1.1940 1.5263 1.5264 2.1639 2.1649 2.7093 2.7116 2.8556 2.8561 3.2918 3.2941 3.5214 3.5227 3.6492 3.6496 4.2473 4.2476 4.9270 4.9271 5.2488 5.2491 11.7205 11.7208 11.7639 11.7702 12.7052 12.7054 12.7602 12.7629 12.9824 12.9843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1238 0.4304 ( 4343 PWs) bands (ev): -13.3930 -13.3928 -13.2471 -13.2468 -10.5938 -10.5936 -9.9863 -9.9859 -9.0098 -9.0092 -8.9485 -8.9478 -3.6925 -3.6909 -3.6455 -3.6438 -1.2191 -1.2161 -0.8928 -0.8925 -0.2358 -0.2320 0.4115 0.4122 1.0629 1.0631 1.1512 1.1514 1.3096 1.3104 1.6001 1.6005 2.7747 2.7764 2.7967 2.8000 3.4381 3.4394 3.5670 3.5680 3.6545 3.6547 3.9734 3.9738 5.1072 5.1073 5.2021 5.2025 11.5831 11.5853 11.5878 11.5897 12.3067 12.3150 12.4711 12.4781 12.7975 12.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1995-0.0000 ( 4315 PWs) bands (ev): -13.4909 -13.4908 -13.1458 -13.1456 -10.7709 -10.7704 -10.3185 -10.3172 -8.7362 -8.7297 -8.5843 -8.5759 -3.3187 -3.3174 -2.8069 -2.8050 -1.7460 -1.7441 -1.3340 -1.3248 -0.5150 -0.5107 0.0435 0.0449 0.6458 0.6504 1.1249 1.1347 1.6060 1.6064 1.8075 1.8079 2.5591 2.5604 2.7029 2.7079 3.1421 3.1497 3.3510 3.3576 3.6089 3.6183 4.2338 4.2347 4.7232 4.7263 5.1111 5.1149 12.2003 12.2051 12.3625 12.3680 12.6046 12.6146 12.9084 12.9131 13.5426 13.5447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1995 0.2152 ( 4331 PWs) bands (ev): -13.4481 -13.4480 -13.1681 -13.1680 -10.6387 -10.6383 -10.2015 -10.2005 -9.0235 -9.0184 -8.8074 -8.8008 -3.2795 -3.2776 -2.6750 -2.6729 -1.6817 -1.6814 -0.9676 -0.9632 -0.3146 -0.3095 0.0558 0.0598 0.5112 0.5126 0.8097 0.8123 1.5747 1.5760 1.8621 1.8637 2.3391 2.3403 2.7839 2.7880 3.2452 3.2488 3.5051 3.5089 3.5286 3.5326 4.2488 4.2497 4.7334 4.7356 5.0719 5.0747 12.0491 12.0539 12.0936 12.0969 12.3975 12.3989 12.9133 12.9178 13.4118 13.4126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1995 0.4304 ( 4331 PWs) bands (ev): -13.3452 -13.3450 -13.2378 -13.2376 -10.2567 -10.2562 -9.8965 -9.8960 -9.5963 -9.5943 -9.3094 -9.3062 -3.0829 -3.0808 -2.7579 -2.7561 -1.2582 -1.2546 -0.7779 -0.7740 -0.0925 -0.0882 0.2168 0.2198 0.6013 0.6108 0.8728 0.8807 1.2558 1.2631 1.5623 1.5672 2.3523 2.3539 2.6427 2.6462 3.2863 3.2875 3.3240 3.3276 3.8132 3.8163 4.1352 4.1359 4.8114 4.8125 4.9553 4.9562 11.9487 11.9557 12.1619 12.1681 12.5277 12.5309 12.8353 12.8418 13.0089 13.0128 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4230-0.0000 ( 4317 PWs) bands (ev): -13.4295 -13.4294 -13.1401 -13.1400 -11.0602 -11.0597 -10.1288 -10.1270 -8.7343 -8.7278 -8.6133 -8.6048 -3.4556 -3.4541 -2.1974 -2.1954 -1.5480 -1.5425 -1.3773 -1.3752 -0.9721 -0.9676 -0.0571 -0.0508 0.6469 0.6494 1.0984 1.1105 1.5163 1.5263 2.2255 2.2346 2.2989 2.3010 2.6518 2.6583 3.0146 3.0170 3.4429 3.4520 3.6555 3.6602 4.1467 4.1480 4.7377 4.7397 4.9708 4.9766 12.2494 12.2616 12.4989 12.5039 12.7671 12.7699 12.9720 12.9778 13.7962 13.7988 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4230 0.2152 ( 4321 PWs) bands (ev): -13.3940 -13.3939 -13.1593 -13.1592 -10.9029 -10.9027 -10.0269 -10.0256 -9.0637 -9.0587 -8.8125 -8.8058 -3.1973 -3.1963 -2.3070 -2.3039 -1.6025 -1.5992 -0.9633 -0.9598 -0.5343 -0.5263 -0.4549 -0.4528 0.7276 0.7329 1.1665 1.1702 1.2403 1.2443 2.0637 2.0646 2.2720 2.2736 2.6735 2.6749 3.2305 3.2337 3.4249 3.4305 3.7201 3.7214 4.1853 4.1865 4.6596 4.6619 4.9123 4.9176 11.9593 11.9687 12.1777 12.1799 12.5078 12.5109 13.1318 13.1332 13.6056 13.6080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4230 0.4304 ( 4332 PWs) bands (ev): -13.3085 -13.3084 -13.2185 -13.2184 -10.4507 -10.4499 -9.8206 -9.8189 -9.6680 -9.6670 -9.2617 -9.2585 -2.7222 -2.7211 -2.3678 -2.3663 -1.6487 -1.6472 -1.2279 -1.2272 -0.0741 -0.0716 0.3723 0.3809 0.6770 0.6826 0.9844 0.9856 1.1396 1.1470 1.7530 1.7612 2.1649 2.1693 2.5434 2.5471 3.3310 3.3320 3.4071 3.4091 3.9483 3.9493 4.2030 4.2048 4.5261 4.5274 4.7088 4.7125 12.0373 12.0406 12.2535 12.2633 12.5722 12.5744 12.9400 12.9433 13.1533 13.1595 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6464-0.0000 ( 4308 PWs) bands (ev): -13.3462 -13.3462 -13.1279 -13.1279 -11.4867 -11.4866 -9.5641 -9.5606 -8.9145 -8.9110 -8.6662 -8.6581 -3.5761 -3.5752 -1.8939 -1.8896 -1.3098 -1.3094 -1.1057 -1.0978 -1.0299 -1.0235 -0.9191 -0.9162 0.5150 0.5274 0.9126 0.9161 2.0198 2.0214 2.2821 2.2922 2.4282 2.4380 2.7373 2.7479 2.7964 2.8085 3.3806 3.3862 3.4826 3.4859 4.6008 4.6040 4.6469 4.6517 4.9880 4.9917 12.1136 12.1187 12.3067 12.3067 12.7055 12.7094 13.1813 13.1902 13.4206 13.4232 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6464 0.2152 ( 4341 PWs) bands (ev): -13.3204 -13.3203 -13.1434 -13.1434 -11.3167 -11.3167 -9.4868 -9.4841 -9.3014 -9.2988 -8.7568 -8.7502 -3.1064 -3.1063 -2.3501 -2.3461 -1.5634 -1.5627 -1.3810 -1.3808 -0.7184 -0.7157 -0.2825 -0.2734 0.7868 0.7932 1.0129 1.0169 1.9944 1.9958 2.0207 2.0227 2.4515 2.4551 2.5369 2.5384 2.9494 2.9561 3.3307 3.3335 3.6246 3.6274 4.5456 4.5478 4.5807 4.5847 4.8660 4.8686 12.0519 12.0594 12.2372 12.2377 12.6942 12.6953 12.7005 12.7093 13.6957 13.6973 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6464 0.4304 ( 4335 PWs) bands (ev): -13.2573 -13.2573 -13.1895 -13.1895 -10.8263 -10.8258 -10.0889 -10.0875 -9.2734 -9.2730 -8.9930 -8.9899 -2.5525 -2.5510 -2.2536 -2.2525 -2.2365 -2.2364 -1.6653 -1.6651 0.0024 0.0030 0.5735 0.5795 0.8820 0.8825 1.0490 1.0531 1.4381 1.4426 1.9031 1.9132 2.2105 2.2130 2.5086 2.5099 3.2593 3.2623 3.3027 3.3033 3.9016 3.9053 4.3074 4.3104 4.5156 4.5170 4.6432 4.6433 11.7414 11.7430 12.2423 12.2450 12.3642 12.3713 12.8239 12.8328 13.0819 13.0834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2475 0.0000 ( 4306 PWs) bands (ev): -13.3689 -13.3689 -13.1208 -13.1206 -11.5354 -11.5354 -9.1207 -9.1203 -9.0045 -9.0018 -8.8969 -8.8931 -3.6210 -3.6200 -2.0045 -1.9986 -1.9472 -1.9428 -1.1002 -1.0925 -0.6999 -0.6937 -0.3511 -0.3494 0.1827 0.1844 0.7989 0.7990 2.1309 2.1311 2.2701 2.2732 2.5304 2.5349 2.6827 2.6846 2.9419 2.9447 3.3593 3.3602 3.5309 3.5316 4.5061 4.5064 4.9189 4.9198 5.1246 5.1248 11.7571 11.7624 12.3670 12.3680 12.3936 12.3946 13.0710 13.0711 13.1658 13.1660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2475 0.2152 ( 4333 PWs) bands (ev): -13.3387 -13.3387 -13.1383 -13.1380 -11.3720 -11.3720 -9.3780 -9.3780 -9.0868 -9.0865 -8.9170 -8.9161 -3.1763 -3.1754 -2.3824 -2.3792 -2.2816 -2.2792 -1.1878 -1.1843 -0.5632 -0.5604 0.2072 0.2076 0.5829 0.5835 0.9159 0.9173 2.0990 2.1008 2.2310 2.2311 2.4594 2.4609 2.5207 2.5243 2.8628 2.8647 3.3438 3.3447 3.5855 3.5858 4.4114 4.4116 4.9076 4.9080 4.9803 4.9804 11.9436 11.9503 12.4353 12.4354 12.4459 12.4508 12.9593 12.9617 13.2058 13.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2475 0.4304 ( 4332 PWs) bands (ev): -13.2665 -13.2663 -13.1900 -13.1898 -10.8947 -10.8945 -10.1660 -10.1657 -9.0105 -9.0102 -8.9452 -8.9448 -2.9959 -2.9947 -2.8793 -2.8777 -1.8879 -1.8870 -1.3814 -1.3807 -0.0133 -0.0110 0.8131 0.8138 0.8291 0.8314 1.0733 1.0757 1.5175 1.5182 1.7247 1.7255 2.5446 2.5459 2.5993 2.6021 3.1368 3.1376 3.3007 3.3014 3.7729 3.7734 4.1239 4.1247 4.8456 4.8462 4.8606 4.8610 11.7239 11.7249 11.7594 11.7612 12.5139 12.5200 12.6178 12.6225 13.1969 13.1979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0240-0.0000 ( 4318 PWs) bands (ev): -13.4616 -13.4616 -13.1305 -13.1302 -11.2317 -11.2315 -9.6399 -9.6366 -8.8978 -8.8944 -8.6511 -8.6432 -3.5079 -3.5063 -2.6213 -2.6178 -1.8597 -1.8555 -1.0813 -1.0718 -0.5381 -0.5340 -0.4306 -0.4284 0.5474 0.5489 0.9335 0.9453 1.8819 1.8890 2.3396 2.3468 2.4060 2.4076 2.6508 2.6596 3.0657 3.0740 3.4938 3.5098 3.5713 3.5876 4.4361 4.4383 4.7673 4.7708 5.1053 5.1080 11.8003 11.8066 12.1057 12.1083 12.5459 12.5528 13.0505 13.0557 13.4708 13.4739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0240 0.2152 ( 4325 PWs) bands (ev): -13.4205 -13.4203 -13.1527 -13.1524 -11.0869 -11.0868 -9.5679 -9.5653 -9.2382 -9.2352 -8.7451 -8.7385 -3.2804 -3.2779 -2.7513 -2.7482 -1.9576 -1.9545 -0.9931 -0.9889 -0.5479 -0.5439 0.0243 0.0312 0.5991 0.6024 1.1830 1.1893 1.6277 1.6299 2.1599 2.1627 2.3657 2.3678 2.7346 2.7404 3.0927 3.0987 3.4772 3.4862 3.5801 3.5909 4.3304 4.3328 4.7999 4.8021 5.0390 5.0400 11.8941 11.9006 12.2908 12.2952 12.4360 12.4393 12.6996 12.7018 13.1543 13.1560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0240 0.4304 ( 4330 PWs) bands (ev): -13.3223 -13.3220 -13.2200 -13.2198 -10.6590 -10.6585 -9.9996 -9.9982 -9.2929 -9.2918 -8.9933 -8.9901 -3.2161 -3.2129 -2.9672 -2.9640 -1.5075 -1.5043 -1.1236 -1.1214 -0.1297 -0.1258 0.6456 0.6495 0.8755 0.8789 1.0600 1.0604 1.3214 1.3233 1.5011 1.5097 2.5048 2.5067 2.7407 2.7435 3.2800 3.2820 3.3414 3.3429 3.7785 3.7824 4.0898 4.0912 4.8587 4.8606 4.9382 4.9399 11.6481 11.6501 12.0428 12.0440 12.4354 12.4416 12.6908 12.6986 12.9999 13.0017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9400 ev ! total energy = -193.23603127 Ry Harris-Foulkes estimate = -193.23603127 Ry estimated scf accuracy < 4.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -61.33303021 Ry hartree contribution = 58.20793385 Ry xc contribution = -64.12505474 Ry ewald contribution = -125.98588016 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Si2N2O.save init_run : 11.58s CPU 22.46s WALL ( 1 calls) electrons : 241.00s CPU 248.37s WALL ( 1 calls) Called by init_run: wfcinit : 4.59s CPU 5.41s WALL ( 1 calls) potinit : 0.26s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 207.47s CPU 212.48s WALL ( 15 calls) sum_band : 28.01s CPU 28.52s WALL ( 15 calls) v_of_rho : 0.27s CPU 1.26s WALL ( 16 calls) v_h : 0.02s CPU 0.02s WALL ( 16 calls) v_xc : 0.25s CPU 0.83s WALL ( 16 calls) newd : 5.01s CPU 5.12s WALL ( 16 calls) mix_rho : 0.41s CPU 1.49s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.52s WALL ( 1209 calls) cegterg : 199.42s CPU 204.25s WALL ( 585 calls) Called by sum_band: sum_band:bec : 3.34s CPU 3.45s WALL ( 585 calls) addusdens : 1.45s CPU 1.47s WALL ( 15 calls) Called by *egterg: h_psi : 109.16s CPU 111.92s WALL ( 2424 calls) s_psi : 13.73s CPU 13.80s WALL ( 2424 calls) g_psi : 0.16s CPU 0.16s WALL ( 1800 calls) cdiaghg : 46.00s CPU 48.41s WALL ( 2385 calls) cegterg:over : 15.46s CPU 14.99s WALL ( 1800 calls) cegterg:upda : 2.19s CPU 2.80s WALL ( 1800 calls) cegterg:last : 1.08s CPU 1.29s WALL ( 595 calls) Called by h_psi: h_psi:vloc : 81.38s CPU 83.21s WALL ( 2424 calls) h_psi:vnl : 27.67s CPU 28.48s WALL ( 2424 calls) add_vuspsi : 10.35s CPU 10.93s WALL ( 2424 calls) General routines calbec : 23.89s CPU 24.07s WALL ( 3009 calls) fft : 0.55s CPU 1.55s WALL ( 480 calls) ffts : 0.06s CPU 0.07s WALL ( 124 calls) fftw : 91.53s CPU 92.96s WALL ( 446108 calls) interpolate : 0.14s CPU 0.17s WALL ( 124 calls) Parallel routines fft_scatter : 67.97s CPU 68.75s WALL ( 446712 calls) PWSCF : 4m29.34s CPU 5m 9.96s WALL This run was terminated on: 6:49:59 24Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=